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MAYBRIDGE-ZINC00148164

 MMsINC code: MMs02141138
Type: Neutral
Formula: C19H22N4O
SMILES:   O=C(Nc1c2c(ccc1)cccc2)Nc1n(nc(c1)C(C)(C)C)C
InChI:   InChI=1/C19H22N4O/c1-19(2,3)16-12-17(23(4)22-16)21-18(24)20-15-11-7-9-13-8-5-6-10-14(13)15/h5-12H,1-4H3,(H2,20,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.412 g/mol  logS: -4.68994  SlogP: 4.874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045562  Sterimol/B1: 2.15081  Sterimol/B2: 3.65637  Sterimol/B3: 4.90861
  Sterimol/B4: 6.97235  Sterimol/L: 17.3503 
 
 Surface and Volume Properties
  Accessible surface: 601.58  Positive charged surface: 382.764  Negative charged surface: 207.136  Volume: 325.375
  Hydrophobic surface: 492.48  Hydrophilic surface: 109.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.